N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5-methyl-1H-indazole-3-carboxamide

• ChemBase ID: 666683
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O3S/c1-11-5-6-14-13(8-11)15(19-18-14)16(21)17-9-12-4-3-7-20(10-12)24(2,22)23/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: YTNJORIXSRRJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5-methyl-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5-methyl-1H-indazole-3-carboxamide
• Synonyms: 5-methyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.419017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5207411
• LogD (pH = 7.4): 0.516757
• Log P: 0.52079254
• Molar Refractivity: 92.7599 cm^3
• Polarizability: 36.736137 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.66
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3